Allen-Tildesley / dataLinks
Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
☆15Updated 7 years ago
Alternatives and similar repositories for data
Users that are interested in data are comparing it to the libraries listed below
Sorting:
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated 10 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- ☆44Updated 5 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 6 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 3 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- ☆22Updated 2 years ago
- Convert files from the ATB repository to LAMMPS format☆21Updated last week
- zeo++ fork of the LSMO☆15Updated 2 years ago
- ☆17Updated 4 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- ☆30Updated 2 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆25Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated this week
- Tool for finding atomic environments in crystal structures☆21Updated last month
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆11Updated 2 months ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆16Updated 3 years ago
- Input script for Monte Carlo (GCMC) simulations☆18Updated 10 months ago
- For the conversion of crystal systems (as cifs) to LAMMPS inputs☆23Updated 3 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 4 months ago
- Personal functions for making Pyplot Python figures☆17Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- ☆26Updated last month
- ☆13Updated 2 years ago
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated last month